[6-[[3,4-Dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 10-[3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

Details

• Internal ID: 0653459d-6190-4d78-8d89-7c4964ef90eb
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: [6-[[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 10-[3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)CO)OC9C(C(C(CO9)OC1C(C(C(C(O1)CO)O)O)O)O)O)C)(C)C)O)O)O)CO)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)CO)OC9C(C(C(CO9)OC1C(C(C(C(O1)CO)O)O)O)O)O)C)(C)C)O)O)O)CO)O)O)O
• InChI: InChI=1S/C59H96O27/c1-24-34(63)38(67)43(72)50(79-24)85-47-28(20-61)81-48(46(75)41(47)70)77-21-29-36(65)40(69)45(74)52(83-29)86-53(76)59-16-14-54(2,3)18-26(59)25-8-9-32-55(4)12-11-33(56(5,23-62)31(55)10-13-58(32,7)57(25,6)15-17-59)84-49-42(71)37(66)30(22-78-49)82-51-44(73)39(68)35(64)27(19-60)80-51/h8,24,26-52,60-75H,9-23H2,1-7H3
• InChI Key: VQYKWDTZZCEBNL-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₉H₉₆O₂₇
• Molecular Weight: 1237.40 g/mol
• Exact Mass: 1236.61389778 g/mol
• Topological Polar Surface Area (TPSA): 433.00 Ų
• XlogP: -2.50

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.05%	91.11%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	97.10%	95.17%
CHEMBL3714130	P46095	G-protein coupled receptor 6	95.16%	97.36%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.80%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.86%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.85%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.60%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.90%	86.33%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	87.89%	95.50%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	86.24%	96.77%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.59%	100.00%
CHEMBL221	P23219	Cyclooxygenase-1	84.65%	90.17%
CHEMBL2581	P07339	Cathepsin D	84.52%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.35%	95.56%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	83.93%	86.92%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.44%	94.00%
CHEMBL4302	P08183	P-glycoprotein 1	83.43%	92.98%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.16%	96.90%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	81.62%	97.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.43%	95.89%
CHEMBL5028	O14672	ADAM10	81.42%	97.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.70%	99.17%
CHEMBL5255	O00206	Toll-like receptor 4	80.45%	92.50%

Plants that contains it

• Anemone coronaria
• Bongardia chrysogonum
• Fatsia japonica
• Pulsatilla cernua
• Symphytum officinale

Cross-Links

• PubChem: 14327426
• LOTUS: LTS0233696
• wikiData: Q105291613